MMsINC Database Search


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MMsINC code: MMs02176060

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(C)c1ccc2c(cncc2Cc2ccc(O)cc2)c1O

InChI:

InChI=1/C17H15NO3/c1-21-16-7-6-14-12(9-18-10-15(14)17(16)20)8-11-2-4-13(19)5-3-11/h2-7,9-10,19-20H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6029 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.13403	SlogP: 3.24537	Reactive groups: 0

Topological Properties
Globularity: 0.0977305	Sterimol/B1: 2.15649	Sterimol/B2: 3.44968	Sterimol/B3: 3.83466
Sterimol/B4: 7.6787	Sterimol/L: 13.7417

Surface and Volume Properties
Accessible surface: 502.417	Positive charged surface: 348.649	Negative charged surface: 144.258	Volume: 267.875
Hydrophobic surface: 382.954	Hydrophilic surface: 119.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.